#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/44/4084447.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4084447
loop_
_publ_author_name
'Kulinna, Heiko'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Neutral and Cationic Zirconium Hydrides Supported by a Dianionic
 (NNNN)-Type Macrocycle Ligand
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2160
_journal_paper_doi               10.1021/om500820k
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety
'C24 H57 N8 Si Zr2, C24 H12 B Cl8, 0.5(C6 H12),C4 H8 O'
_chemical_formula_sum            'C55 H83 B Cl8 N8 O Si Zr2'
_chemical_formula_weight         1377.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3265(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4460(7)
_cell_length_b                   18.0452(10)
_cell_length_c                   28.4705(16)
_cell_measurement_reflns_used    6381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.24
_cell_volume                     6290.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68037
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8097
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11169
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0845P)²+3.7137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                8054
_reflns_number_total             11169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500820k_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4084445--4084448.cif.'
_cod_original_sg_symbol_Hall     '-P 2YN'
_cod_original_sg_symbol_H-M      'P 1 21/N 1'
_cod_database_code               4084447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.41791(4) 0.44212(3) 0.874535(17) 0.03068(15) Uani 1 1 d . . .
H1 H 0.422(4) 0.547(3) 0.8658(18) 0.037 Uiso 1 1 d . . .
H2 H 0.523(4) 0.522(3) 0.9070(18) 0.037 Uiso 1 1 d . . .
Zr2 Zr 0.57589(4) 0.57125(3) 0.850116(17) 0.02975(15) Uani 1 1 d . A .
Si1 Si 0.17297(16) 0.43439(11) 0.93265(7) 0.0547(5) Uani 1 1 d . . .
N1 N 0.5765(3) 0.4459(2) 0.84320(13) 0.0272(9) Uani 1 1 d . A .
N2 N 0.3500(3) 0.4314(2) 0.79104(15) 0.0323(10) Uani 1 1 d . A .
N3 N 0.3827(4) 0.3297(2) 0.86073(15) 0.0367(10) Uani 1 1 d . A .
N4 N 0.5431(4) 0.3739(2) 0.92977(16) 0.0447(12) Uani 1 1 d . A .
N5 N 0.5172(4) 0.6281(3) 0.78748(16) 0.0416(11) Uani 1 1 d . . .
N6 N 0.4793(4) 0.6762(2) 0.87599(17) 0.0436(12) Uani 1 1 d . . .
N7 N 0.6942(4) 0.6386(3) 0.89080(17) 0.0457(12) Uani 1 1 d . . .
N8 N 0.7270(4) 0.5733(2) 0.80627(16) 0.0402(11) Uani 1 1 d . . .
C1 C 0.5506(4) 0.4023(3) 0.79889(17) 0.0328(12) Uani 1 1 d . . .
H1A H 0.5412 0.3496 0.8070 0.039 Uiso 1 1 calc R A .
H1B H 0.6123 0.4054 0.7814 0.039 Uiso 1 1 calc R . .
C2 C 0.4482(4) 0.4294(3) 0.76717(18) 0.0346(12) Uani 1 1 d . A .
H2A H 0.4614 0.4799 0.7559 0.041 Uiso 1 1 calc R . .
H2B H 0.4321 0.3968 0.7388 0.041 Uiso 1 1 calc R . .
C3 C 0.2838(5) 0.3622(3) 0.7838(2) 0.0399(13) Uani 1 1 d . . .
H3A H 0.2739 0.3476 0.7497 0.048 Uiso 1 1 calc R A .
H3B H 0.2106 0.3720 0.7915 0.048 Uiso 1 1 calc R . .
C4 C 0.3361(5) 0.2995(3) 0.81411(18) 0.0401(13) Uani 1 1 d . A .
H4A H 0.2809 0.2612 0.8174 0.048 Uiso 1 1 calc R . .
H4B H 0.3939 0.2765 0.7993 0.048 Uiso 1 1 calc R . .
C5 C 0.4247(5) 0.2714(3) 0.8943(2) 0.0473(15) Uani 1 1 d . . .
H5A H 0.4766 0.2400 0.8807 0.057 Uiso 1 1 calc R A .
H5B H 0.3639 0.2397 0.9006 0.057 Uiso 1 1 calc R . .
C6 C 0.4817(6) 0.3063(3) 0.9401(2) 0.0516(16) Uani 1 1 d . A .
H6A H 0.4271 0.3200 0.9600 0.062 Uiso 1 1 calc R . .
H6B H 0.5329 0.2702 0.9582 0.062 Uiso 1 1 calc R . .
C7 C 0.6346(5) 0.3520(3) 0.9049(2) 0.0495(16) Uani 1 1 d . . .
H7A H 0.6108 0.3104 0.8829 0.059 Uiso 1 1 calc R A .
H7B H 0.6976 0.3350 0.9288 0.059 Uiso 1 1 calc R . .
C8 C 0.6693(5) 0.4170(3) 0.8770(2) 0.0426(14) Uani 1 1 d . A .
H8A H 0.7000 0.4568 0.8994 0.051 Uiso 1 1 calc R . .
H8B H 0.7270 0.4006 0.8594 0.051 Uiso 1 1 calc R . .
C9 C 0.2769(4) 0.4942(3) 0.7693(2) 0.0399(13) Uani 1 1 d . . .
H9A H 0.2491 0.4834 0.7356 0.060 Uiso 1 1 calc R A .
H9B H 0.3188 0.5404 0.7719 0.060 Uiso 1 1 calc R . .
H9C H 0.2155 0.4993 0.7863 0.060 Uiso 1 1 calc R . .
C10 C 0.5886(6) 0.4110(4) 0.9757(2) 0.064(2) Uani 1 1 d . . .
H10A H 0.6331 0.3756 0.9970 0.096 Uiso 1 1 calc R A .
H10B H 0.5286 0.4288 0.9909 0.096 Uiso 1 1 calc R . .
H10C H 0.6340 0.4531 0.9697 0.096 Uiso 1 1 calc R . .
C11 C 0.4374(5) 0.6867(3) 0.7893(2) 0.0519(16) Uani 1 1 d . A .
H11A H 0.3637 0.6650 0.7877 0.062 Uiso 1 1 calc R . .
H11B H 0.4353 0.7208 0.7619 0.062 Uiso 1 1 calc R . .
C12 C 0.4701(6) 0.7286(3) 0.8356(2) 0.0635(19) Uani 1 1 d . A .
H12A H 0.5410 0.7537 0.8360 0.076 Uiso 1 1 calc R . .
H12B H 0.4147 0.7669 0.8385 0.076 Uiso 1 1 calc R . .
C13 C 0.5525(6) 0.7034(4) 0.9196(2) 0.0635(19) Uani 1 1 d . A .
H13A H 0.5299 0.7541 0.9269 0.076 Uiso 1 1 calc R . .
H13B H 0.5441 0.6711 0.9468 0.076 Uiso 1 1 calc R . .
C14 C 0.6686(5) 0.7046(4) 0.9147(2) 0.0585(18) Uani 1 1 d . A .
H14A H 0.6831 0.7488 0.8962 0.070 Uiso 1 1 calc R . .
H14B H 0.7153 0.7076 0.9467 0.070 Uiso 1 1 calc R . .
C15 C 0.8033(5) 0.6407(4) 0.8788(2) 0.0569(17) Uani 1 1 d . A .
H15A H 0.8466 0.5978 0.8932 0.068 Uiso 1 1 calc R . .
H15B H 0.8414 0.6867 0.8914 0.068 Uiso 1 1 calc R . .
C16 C 0.7923(5) 0.6384(4) 0.8255(2) 0.0546(17) Uani 1 1 d . A .
H16A H 0.7563 0.6843 0.8115 0.066 Uiso 1 1 calc R . .
H16B H 0.8656 0.6356 0.8168 0.066 Uiso 1 1 calc R . .
C17 C 0.6735(5) 0.5829(4) 0.7559(2) 0.0524(16) Uani 1 1 d . A .
H17A H 0.6415 0.5351 0.7433 0.063 Uiso 1 1 calc R . .
H17B H 0.7288 0.5977 0.7366 0.063 Uiso 1 1 calc R . .
C18 C 0.5857(5) 0.6405(3) 0.7512(2) 0.0484(15) Uani 1 1 d . A .
H18A H 0.6190 0.6904 0.7553 0.058 Uiso 1 1 calc R . .
H18B H 0.5402 0.6378 0.7189 0.058 Uiso 1 1 calc R . .
C19 C 0.3701(5) 0.6655(3) 0.8877(3) 0.0590(18) Uani 1 1 d . A .
H19A H 0.3450 0.7120 0.8999 0.089 Uiso 1 1 calc R . .
H19B H 0.3732 0.6269 0.9121 0.089 Uiso 1 1 calc R . .
H19C H 0.3191 0.6505 0.8589 0.089 Uiso 1 1 calc R . .
C20 C 0.8030(5) 0.5095(4) 0.8079(3) 0.0635(19) Uani 1 1 d . A .
H20A H 0.7613 0.4646 0.7974 0.095 Uiso 1 1 calc R . .
H20B H 0.8424 0.5028 0.8406 0.095 Uiso 1 1 calc R . .
H20C H 0.8553 0.5192 0.7867 0.095 Uiso 1 1 calc R . .
C21A C 0.3171(7) 0.4717(5) 0.9296(3) 0.033(2) Uiso 0.657(14) 1 d P A 1
H21A H 0.3629 0.4598 0.9608 0.040 Uiso 0.657(14) 1 calc PR A 1
H21B H 0.3102 0.5264 0.9285 0.040 Uiso 0.657(14) 1 calc PR A 1
C22A C 0.0756(10) 0.4866(7) 0.8867(5) 0.078(4) Uiso 0.657(14) 1 d P A 1
H22A H 0.0915 0.5397 0.8899 0.116 Uiso 0.657(14) 1 calc PR A 1
H22B H 0.0006 0.4774 0.8914 0.116 Uiso 0.657(14) 1 calc PR A 1
H22C H 0.0837 0.4700 0.8548 0.116 Uiso 0.657(14) 1 calc PR A 1
C23A C 0.1417(10) 0.4568(7) 0.9924(4) 0.062(3) Uiso 0.657(14) 1 d P A 1
H23A H 0.1313 0.5104 0.9949 0.092 Uiso 0.657(14) 1 calc PR A 1
H23B H 0.2025 0.4409 1.0171 0.092 Uiso 0.657(14) 1 calc PR A 1
H23C H 0.0749 0.4310 0.9967 0.092 Uiso 0.657(14) 1 calc PR A 1
C21B C 0.2684(15) 0.4787(9) 0.9076(7) 0.038(5) Uiso 0.343(14) 1 d P A 2
H21C H 0.3000 0.5150 0.9323 0.046 Uiso 0.343(14) 1 calc PR A 2
H21D H 0.2245 0.5085 0.8819 0.046 Uiso 0.343(14) 1 calc PR A 2
C22B C 0.020(2) 0.4627(17) 0.9150(11) 0.111(11) Uiso 0.343(14) 1 d P A 2
H22D H 0.0018 0.4987 0.9381 0.166 Uiso 0.343(14) 1 calc PR A 2
H22E H -0.0261 0.4186 0.9149 0.166 Uiso 0.343(14) 1 calc PR A 2
H22F H 0.0075 0.4849 0.8831 0.166 Uiso 0.343(14) 1 calc PR A 2
C23B C 0.189(3) 0.4282(17) 1.0024(10) 0.098(9) Uiso 0.343(14) 1 d P A 2
H23D H 0.2644 0.4156 1.0162 0.147 Uiso 0.343(14) 1 calc PR A 2
H23E H 0.1398 0.3898 1.0108 0.147 Uiso 0.343(14) 1 calc PR A 2
H23F H 0.1699 0.4760 1.0150 0.147 Uiso 0.343(14) 1 calc PR A 2
C24 C 0.1600(6) 0.3330(4) 0.9197(3) 0.069(2) Uani 1 1 d . A .
H24A H 0.0862 0.3165 0.9222 0.104 Uiso 1 1 calc R . .
H24B H 0.2136 0.3059 0.9428 0.104 Uiso 1 1 calc R . .
H24C H 0.1732 0.3236 0.8874 0.104 Uiso 1 1 calc R . .
Cl1 Cl 0.50328(11) 0.84146(8) 0.70316(5) 0.0429(3) Uani 1 1 d . . .
Cl2 Cl 0.87645(11) 0.85715(8) 0.83037(5) 0.0445(4) Uani 1 1 d . . .
Cl3 Cl 0.67289(11) 0.85646(7) 1.01685(4) 0.0362(3) Uani 1 1 d . . .
Cl4 Cl 0.63519(11) 1.15300(6) 1.02583(4) 0.0342(3) Uani 1 1 d . . .
Cl5 Cl 0.79052(12) 1.23939(8) 0.83847(5) 0.0440(4) Uani 1 1 d . . .
Cl6 Cl 0.42589(12) 1.18957(8) 0.70858(5) 0.0469(4) Uani 1 1 d . . .
Cl7 Cl 0.17338(10) 0.84099(7) 0.85767(5) 0.0352(3) Uani 1 1 d . . .
Cl8 Cl 0.13929(11) 1.13796(7) 0.86185(5) 0.0403(3) Uani 1 1 d . . .
B1 B 0.5265(4) 1.0118(3) 0.85886(19) 0.0235(11) Uani 1 1 d . . .
C25 C 0.5802(4) 0.9470(2) 0.82939(16) 0.0231(10) Uani 1 1 d . . .
C26 C 0.5243(4) 0.9179(2) 0.78628(16) 0.0254(10) Uani 1 1 d . . .
H26 H 0.4493 0.9298 0.7763 0.030 Uiso 1 1 calc R . .
C27 C 0.5746(4) 0.8729(3) 0.75812(17) 0.0292(11) Uani 1 1 d . . .
C28 C 0.6827(4) 0.8524(3) 0.77149(17) 0.0305(11) Uani 1 1 d . . .
H28 H 0.7168 0.8201 0.7522 0.037 Uiso 1 1 calc R . .
C29 C 0.7384(4) 0.8801(3) 0.81328(18) 0.0290(11) Uani 1 1 d . . .
C30 C 0.6901(4) 0.9269(2) 0.84256(17) 0.0271(11) Uani 1 1 d . . .
H30 H 0.7319 0.9451 0.8715 0.032 Uiso 1 1 calc R . .
C31 C 0.5764(3) 1.0103(2) 0.91587(15) 0.0200(9) Uani 1 1 d . . .
C32 C 0.6041(4) 0.9432(2) 0.93989(16) 0.0229(10) Uani 1 1 d . . .
H32 H 0.5991 0.8982 0.9223 0.027 Uiso 1 1 calc R . .
C33 C 0.6387(4) 0.9417(2) 0.98881(16) 0.0235(10) Uani 1 1 d . . .
C34 C 0.6486(4) 1.0050(2) 1.01629(16) 0.0247(10) Uani 1 1 d . . .
H34 H 0.6728 1.0032 1.0499 0.030 Uiso 1 1 calc R . .
C35 C 0.6216(4) 1.0707(2) 0.99277(17) 0.0246(10) Uani 1 1 d . . .
C36 C 0.5855(4) 1.0743(2) 0.94382(16) 0.0234(10) Uani 1 1 d . . .
H36 H 0.5668 1.1209 0.9291 0.028 Uiso 1 1 calc R . .
C37 C 0.5539(4) 1.0871(2) 0.83129(16) 0.0255(10) Uani 1 1 d . . .
C38 C 0.6474(4) 1.1289(2) 0.84576(17) 0.0275(11) Uani 1 1 d . . .
H38 H 0.6958 1.1160 0.8743 0.033 Uiso 1 1 calc R . .
C39 C 0.6714(4) 1.1891(3) 0.81932(19) 0.0332(12) Uani 1 1 d . . .
C40 C 0.6040(4) 1.2089(3) 0.77702(18) 0.0342(12) Uani 1 1 d . . .
H40 H 0.6207 1.2503 0.7589 0.041 Uiso 1 1 calc R . .
C41 C 0.5129(4) 1.1671(3) 0.76220(18) 0.0341(12) Uani 1 1 d . . .
C42 C 0.4872(4) 1.1076(3) 0.78848(17) 0.0294(11) Uani 1 1 d . . .
H42 H 0.4228 1.0800 0.7772 0.035 Uiso 1 1 calc R . .
C43 C 0.3937(4) 1.0031(2) 0.85586(15) 0.0207(10) Uani 1 1 d . . .
C44 C 0.3427(4) 0.9342(2) 0.85662(15) 0.0224(10) Uani 1 1 d . . .
H44 H 0.3845 0.8903 0.8561 0.027 Uiso 1 1 calc R . .
C45 C 0.2336(4) 0.9288(3) 0.85807(16) 0.0266(11) Uani 1 1 d . . .
C46 C 0.1678(4) 0.9898(3) 0.85929(16) 0.0286(11) Uani 1 1 d . . .
H46 H 0.0921 0.9852 0.8601 0.034 Uiso 1 1 calc R . .
C47 C 0.2180(4) 1.0582(3) 0.85932(17) 0.0269(11) Uani 1 1 d . . .
C48 C 0.3278(4) 1.0651(2) 0.85765(16) 0.0240(10) Uani 1 1 d . . .
H48 H 0.3590 1.1132 0.8577 0.029 Uiso 1 1 calc R . .
C49A C 0.0381(11) 1.0186(9) 0.0508(6) 0.081(5) Uiso 0.558(12) 1 d PD . 1
H49A H 0.0436 1.0045 0.0848 0.097 Uiso 0.558(12) 1 calc PR . 1
H49B H 0.0732 1.0676 0.0495 0.097 Uiso 0.558(12) 1 calc PR . 1
C50A C 0.0968(12) 0.9612(8) 0.0253(5) 0.072(4) Uiso 0.558(12) 1 d PD . 1
H50A H 0.1760 0.9625 0.0384 0.086 Uiso 0.558(12) 1 calc PR . 1
H50B H 0.0693 0.9111 0.0309 0.086 Uiso 0.558(12) 1 calc PR . 1
C51A C 0.0782(10) 0.9768(8) -0.0279(5) 0.072(4) Uiso 0.558(12) 1 d PD . 1
H51A H 0.1143 1.0242 -0.0332 0.087 Uiso 0.558(12) 1 calc PR . 1
H51B H 0.1136 0.9372 -0.0438 0.087 Uiso 0.558(12) 1 calc PR . 1
C49B C 0.075(3) 1.0424(16) 0.0309(7) 0.153(12) Uiso 0.442(12) 1 d PD . 2
H49C H 0.0263 1.0757 0.0453 0.184 Uiso 0.442(12) 1 calc PR . 2
H49D H 0.1507 1.0585 0.0428 0.184 Uiso 0.442(12) 1 calc PR . 2
C50B C 0.061(2) 0.9620(17) 0.0500(14) 0.189(16) Uiso 0.442(12) 1 d PD . 2
H50C H 0.1166 0.9276 0.0414 0.227 Uiso 0.442(12) 1 calc PR . 2
H50D H 0.0645 0.9612 0.0850 0.227 Uiso 0.442(12) 1 calc PR . 2
C51B C -0.0504(4) 0.9453(3) 0.0234(2) 0.144(12) Uiso 0.442(12) 1 d PD . 2
H51C H -0.1027 0.9756 0.0375 0.173 Uiso 0.442(12) 1 calc PR . 2
H51D H -0.0663 0.8927 0.0294 0.173 Uiso 0.442(12) 1 calc PR . 2
O1A O 0.8449(4) 0.3212(3) 1.0001(2) 0.120(2) Uiso 0.688(7) 1 d PRD B 1
C52A C 0.8778(4) 0.3008(3) 1.0505(2) 0.120(2) Uiso 0.688(7) 1 d PRD B 1
H52A H 0.8140 0.2847 1.0643 0.144 Uiso 0.688(7) 1 calc PR B 1
H52B H 0.9135 0.3430 1.0694 0.144 Uiso 0.688(7) 1 calc PR B 1
C53A C 0.9590(4) 0.2362(3) 1.0497(2) 0.120(2) Uiso 0.688(7) 1 d PRD B 1
H53A H 1.0140 0.2349 1.0795 0.144 Uiso 0.688(7) 1 calc PR B 1
H53B H 0.9203 0.1881 1.0456 0.144 Uiso 0.688(7) 1 calc PR B 1
C54A C 1.0114(4) 0.2533(3) 1.0075(2) 0.120(2) Uiso 0.688(7) 1 d PRD B 1
H54A H 1.0498 0.2097 0.9973 0.144 Uiso 0.688(7) 1 calc PR B 1
H54B H 1.0627 0.2956 1.0137 0.144 Uiso 0.688(7) 1 calc PR B 1
C55A C 0.9072(4) 0.2733(3) 0.9707(2) 0.120(2) Uiso 0.688(7) 1 d PRD B 1
H55A H 0.9258 0.3009 0.9432 0.144 Uiso 0.688(7) 1 calc PR B 1
H55B H 0.8652 0.2283 0.9589 0.144 Uiso 0.688(7) 1 calc PR B 1
O1B O 0.8994(4) 0.3183(3) 0.9758(2) 0.120(2) Uiso 0.312(7) 1 d PRD B 2
C52B C 0.8994(4) 0.3517(3) 1.0241(2) 0.120(2) Uiso 0.312(7) 1 d PRD B 2
H52C H 0.8263 0.3722 1.0255 0.144 Uiso 0.312(7) 1 calc PR B 2
H52D H 0.9530 0.3927 1.0297 0.144 Uiso 0.312(7) 1 calc PR B 2
C53B C 0.9287(4) 0.2936(3) 1.0623(2) 0.120(2) Uiso 0.312(7) 1 d PRD B 2
H53C H 0.8672 0.2843 1.0793 0.144 Uiso 0.312(7) 1 calc PR B 2
H53D H 0.9939 0.3083 1.0857 0.144 Uiso 0.312(7) 1 calc PR B 2
C54B C 0.9523(4) 0.2248(3) 1.0335(2) 0.120(2) Uiso 0.312(7) 1 d PRD B 2
H54C H 0.9265 0.1795 1.0476 0.144 Uiso 0.312(7) 1 calc PR B 2
H54D H 1.0318 0.2201 1.0342 0.144 Uiso 0.312(7) 1 calc PR B 2
C55B C 0.8915(4) 0.2346(3) 0.9813(2) 0.120(2) Uiso 0.312(7) 1 d PRD B 2
H55C H 0.9288 0.2079 0.9584 0.144 Uiso 0.312(7) 1 calc PR B 2
H55D H 0.8147 0.2178 0.9773 0.144 Uiso 0.312(7) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Zr1 C21A 103.7(2) . .
N3 Zr1 N1 96.92(15) . .
C21A Zr1 N1 152.6(2) . .
N3 Zr1 C21B 101.2(4) . .
C21A Zr1 C21B 20.1(4) . .
N1 Zr1 C21B 161.7(4) . .
N3 Zr1 N4 73.17(16) . .
C21A Zr1 N4 92.5(3) . .
N1 Zr1 N4 76.36(16) . .
C21B Zr1 N4 111.1(5) . .
N3 Zr1 N2 73.14(15) . .
C21A Zr1 N2 125.0(3) . .
N1 Zr1 N2 77.99(14) . .
C21B Zr1 N2 105.1(5) . .
N4 Zr1 N2 134.28(15) . .
N3 Zr1 Zr2 141.10(12) . .
C21A Zr1 Zr2 114.9(2) . .
N1 Zr1 Zr2 45.11(10) . .
C21B Zr1 Zr2 116.6(4) . .
N4 Zr1 Zr2 99.61(13) . .
N2 Zr1 Zr2 87.95(10) . .
N3 Zr1 H1 160.5(15) . .
C21A Zr1 H1 83.3(15) . .
N1 Zr1 H1 83.0(15) . .
C21B Zr1 H1 79.1(15) . .
N4 Zr1 H1 125.2(15) . .
N2 Zr1 H1 87.9(15) . .
Zr2 Zr1 H1 38.9(14) . .
N3 Zr1 H2 149.3(13) . .
C21A Zr1 H2 84.8(14) . .
N1 Zr1 H2 68.5(14) . .
C21B Zr1 H2 96.3(14) . .
N4 Zr1 H2 77.1(14) . .
N2 Zr1 H2 126.0(14) . .
Zr2 Zr1 H2 38.7(14) . .
H1 Zr1 H2 48.1(19) . .
N5 Zr2 N7 107.04(19) . .
N5 Zr2 N1 115.12(16) . .
N7 Zr2 N1 127.87(17) . .
N5 Zr2 N6 75.97(17) . .
N7 Zr2 N6 73.52(18) . .
N1 Zr2 N6 144.41(15) . .
N5 Zr2 N8 74.75(17) . .
N7 Zr2 N8 75.13(17) . .
N1 Zr2 N8 87.48(15) . .
N6 Zr2 N8 127.81(15) . .
N5 Zr2 Zr1 114.29(13) . .
N7 Zr2 Zr1 134.49(13) . .
N1 Zr2 Zr1 46.06(10) . .
N6 Zr2 Zr1 98.35(11) . .
N8 Zr2 Zr1 133.01(11) . .
N5 Zr2 H1 95.4(14) . .
N7 Zr2 H1 125.9(14) . .
N1 Zr2 H1 79.9(14) . .
N6 Zr2 H1 65.1(13) . .
N8 Zr2 H1 158.9(14) . .
Zr1 Zr2 H1 34.7(13) . .
N5 Zr2 H2 141.1(13) . .
N7 Zr2 H2 96.1(13) . .
N1 Zr2 H2 69.4(14) . .
N6 Zr2 H2 81.3(14) . .
N8 Zr2 H2 142.8(13) . .
Zr1 Zr2 H2 38.8(14) . .
H1 Zr2 H2 46.0(18) . .
C21B Si1 C24 115.0(6) . .
C23A Si1 C24 111.7(5) . .
C23A Si1 C22A 108.4(6) . .
C24 Si1 C22A 109.5(5) . .
C23A Si1 C21A 108.3(4) . .
C24 Si1 C21A 112.4(3) . .
C22A Si1 C21A 106.5(5) . .
C21B Si1 C22B 119.7(11) . .
C24 Si1 C22B 99.2(10) . .
C21B Si1 C23B 120.2(11) . .
C24 Si1 C23B 97.6(9) . .
C22B Si1 C23B 101.1(13) . .
C8 N1 C1 113.5(4) . .
C8 N1 Zr2 108.2(3) . .
C1 N1 Zr2 127.1(3) . .
C8 N1 Zr1 111.4(3) . .
C1 N1 Zr1 104.1(3) . .
Zr2 N1 Zr1 88.83(13) . .
C3 N2 C2 113.1(4) . .
C3 N2 C9 107.1(4) . .
C2 N2 C9 108.1(4) . .
C3 N2 Zr1 107.2(3) . .
C2 N2 Zr1 106.3(3) . .
C9 N2 Zr1 115.3(3) . .
C5 N3 C4 111.5(4) . .
C5 N3 Zr1 122.6(3) . .
C4 N3 Zr1 124.7(3) . .
C10 N4 C7 109.4(5) . .
C10 N4 C6 108.7(5) . .
C7 N4 C6 109.7(4) . .
C10 N4 Zr1 117.0(3) . .
C7 N4 Zr1 106.9(3) . .
C6 N4 Zr1 104.9(3) . .
C11 N5 C18 113.6(4) . .
C11 N5 Zr2 117.7(3) . .
C18 N5 Zr2 121.4(4) . .
C19 N6 C12 108.4(5) . .
C19 N6 C13 107.9(5) . .
C12 N6 C13 113.0(5) . .
C19 N6 Zr2 119.6(3) . .
C12 N6 Zr2 103.7(3) . .
C13 N6 Zr2 104.4(4) . .
C14 N7 C15 112.6(5) . .
C14 N7 Zr2 123.4(4) . .
C15 N7 Zr2 118.6(4) . .
C16 N8 C17 112.9(5) . .
C16 N8 C20 107.5(5) . .
C17 N8 C20 107.1(5) . .
C16 N8 Zr2 104.2(3) . .
C17 N8 Zr2 104.1(3) . .
C20 N8 Zr2 121.2(4) . .
N1 C1 C2 111.8(4) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 114.0(4) . .
N2 C2 H2A 108.8 . .
C1 C2 H2A 108.8 . .
N2 C2 H2B 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
N2 C3 C4 112.3(4) . .
N2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
N3 C4 C3 107.7(4) . .
N3 C4 H4A 110.2 . .
C3 C4 H4A 110.2 . .
N3 C4 H4B 110.2 . .
C3 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
N3 C5 C6 108.9(4) . .
N3 C5 H5A 109.9 . .
C6 C5 H5A 109.9 . .
N3 C5 H5B 109.9 . .
C6 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
N4 C6 C5 110.3(4) . .
N4 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N4 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N4 C7 C8 110.8(4) . .
N4 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N1 C8 C7 110.7(5) . .
N1 C8 H8A 109.5 . .
C7 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N4 C10 H10A 109.5 . .
N4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 C12 108.4(5) . .
N5 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
N5 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
N6 C12 C11 109.3(5) . .
N6 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
N6 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C14 C13 N6 113.0(5) . .
C14 C13 H13A 109.0 . .
N6 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
N6 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
N7 C14 C13 109.6(5) . .
N7 C14 H14A 109.7 . .
C13 C14 H14A 109.7 . .
N7 C14 H14B 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N7 C15 C16 108.4(5) . .
N7 C15 H15A 110.0 . .
C16 C15 H15A 110.0 . .
N7 C15 H15B 110.0 . .
C16 C15 H15B 110.0 . .
H15A C15 H15B 108.4 . .
N8 C16 C15 110.0(5) . .
N8 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
N8 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
N8 C17 C18 111.3(5) . .
N8 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
N8 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
N5 C18 C17 109.7(5) . .
N5 C18 H18A 109.7 . .
C17 C18 H18A 109.7 . .
N5 C18 H18B 109.7 . .
C17 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
N6 C19 H19A 109.5 . .
N6 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N6 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N8 C20 H20A 109.5 . .
N8 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N8 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si1 C21A Zr1 126.1(4) . .
Si1 C21A H21A 105.8 . .
Zr1 C21A H21A 105.8 . .
Si1 C21A H21B 105.8 . .
Zr1 C21A H21B 105.8 . .
H21A C21A H21B 106.2 . .
Si1 C22A H22A 109.5 . .
Si1 C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
Si1 C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
Si1 C23A H23A 109.5 . .
Si1 C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
Si1 C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
Si1 C21B Zr1 135.2(9) . .
Si1 C21B H21C 103.4 . .
Zr1 C21B H21C 103.4 . .
Si1 C21B H21D 103.4 . .
Zr1 C21B H21D 103.4 . .
H21C C21B H21D 105.2 . .
Si1 C22B H22D 109.5 . .
Si1 C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
Si1 C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
Si1 C23B H23D 109.5 . .
Si1 C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
Si1 C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
Si1 C24 H24A 109.5 . .
Si1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C31 B1 C37 114.5(4) . .
C31 B1 C43 104.5(4) . .
C37 B1 C43 110.3(4) . .
C31 B1 C25 112.3(4) . .
C37 B1 C25 101.9(4) . .
C43 B1 C25 113.7(4) . .
C30 C25 C26 116.4(4) . .
C30 C25 B1 120.9(4) . .
C26 C25 B1 121.9(4) . .
C27 C26 C25 121.9(4) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C28 121.5(5) . .
C26 C27 Cl1 120.3(4) . .
C28 C27 Cl1 118.2(4) . .
C29 C28 C27 117.4(4) . .
C29 C28 H28 121.3 . .
C27 C28 H28 121.3 . .
C28 C29 C30 122.6(4) . .
C28 C29 Cl2 118.5(4) . .
C30 C29 Cl2 118.9(4) . .
C29 C30 C25 120.1(5) . .
C29 C30 H30 119.9 . .
C25 C30 H30 119.9 . .
C36 C31 C32 116.7(4) . .
C36 C31 B1 122.2(4) . .
C32 C31 B1 121.0(4) . .
C33 C32 C31 120.8(4) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 122.5(4) . .
C34 C33 Cl3 118.7(4) . .
C32 C33 Cl3 118.8(3) . .
C35 C34 C33 116.7(4) . .
C35 C34 H34 121.7 . .
C33 C34 H34 121.7 . .
C34 C35 C36 122.5(4) . .
C34 C35 Cl4 118.6(4) . .
C36 C35 Cl4 118.9(3) . .
C35 C36 C31 120.9(4) . .
C35 C36 H36 119.6 . .
C31 C36 H36 119.6 . .
C38 C37 C42 116.9(4) . .
C38 C37 B1 123.0(4) . .
C42 C37 B1 119.8(4) . .
C39 C38 C37 121.1(5) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C38 C39 C40 121.3(5) . .
C38 C39 Cl5 119.6(4) . .
C40 C39 Cl5 119.1(4) . .
C41 C40 C39 117.7(5) . .
C41 C40 H40 121.1 . .
C39 C40 H40 121.1 . .
C40 C41 C42 121.6(5) . .
C40 C41 Cl6 119.4(4) . .
C42 C41 Cl6 119.0(4) . .
C41 C42 C37 121.4(5) . .
C41 C42 H42 119.3 . .
C37 C42 H42 119.3 . .
C48 C43 C44 116.2(4) . .
C48 C43 B1 120.9(4) . .
C44 C43 B1 122.5(4) . .
C45 C44 C43 121.3(4) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C44 C45 C46 122.8(4) . .
C44 C45 Cl7 119.3(4) . .
C46 C45 Cl7 117.9(4) . .
C45 C46 C47 116.3(5) . .
C45 C46 H46 121.9 . .
C47 C46 H46 121.9 . .
C48 C47 C46 122.0(4) . .
C48 C47 Cl8 119.4(4) . .
C46 C47 Cl8 118.5(4) . .
C47 C48 C43 121.4(4) . .
C47 C48 H48 119.3 . .
C43 C48 H48 119.3 . .
C51A C49A C50A 110.0(12) 3_575 .
C51A C49A H49A 109.7 3_575 .
C50A C49A H49A 109.7 . .
C51A C49A H49B 109.7 3_575 .
C50A C49A H49B 109.7 . .
H49A C49A H49B 108.2 . .
C51A C50A C49A 110.5(13) . .
C51A C50A H50A 109.6 . .
C49A C50A H50A 109.6 . .
C51A C50A H50B 109.6 . .
C49A C50A H50B 109.6 . .
H50A C50A H50B 108.1 . .
C49A C51A C50A 114.4(13) 3_575 .
C49A C51A H51A 108.7 3_575 .
C50A C51A H51A 108.7 . .
C49A C51A H51B 108.7 3_575 .
C50A C51A H51B 108.7 . .
H51A C51A H51B 107.6 . .
C51B C49B C50B 118(2) 3_575 .
C51B C49B H49C 107.8 3_575 .
C50B C49B H49C 107.8 . .
C51B C49B H49D 107.8 3_575 .
C50B C49B H49D 107.8 . .
H49C C49B H49D 107.2 . .
C51B C50B C49B 99(2) . .
C51B C50B H50C 112.0 . .
C49B C50B H50C 112.0 . .
C51B C50B H50D 112.0 . .
C49B C50B H50D 112.0 . .
H50C C50B H50D 109.6 . .
C50B C51B C49B 119(2) . 3_575
C50B C51B H51C 107.7 . .
C49B C51B H51C 107.7 3_575 .
C50B C51B H51D 107.7 . .
C49B C51B H51D 107.7 3_575 .
H51C C51B H51D 107.1 . .
C52A O1A C55A 108.5 . .
O1A C52A C53A 104.0 . .
O1A C52A H52A 110.9 . .
C53A C52A H52A 110.9 . .
O1A C52A H52B 110.9 . .
C53A C52A H52B 110.9 . .
H52A C52A H52B 109.0 . .
C54A C53A C52A 103.7 . .
C54A C53A H53A 111.0 . .
C52A C53A H53A 111.0 . .
C54A C53A H53B 111.0 . .
C52A C53A H53B 111.0 . .
H53A C53A H53B 109.0 . .
C53A C54A C55A 99.0 . .
C53A C54A H54A 112.0 . .
C55A C54A H54A 112.0 . .
C53A C54A H54B 112.0 . .
C55A C54A H54B 112.0 . .
H54A C54A H54B 109.6 . .
O1A C55A C54A 102.0 . .
O1A C55A H55A 111.4 . .
C54A C55A H55A 111.4 . .
O1A C55A H55B 111.4 . .
C54A C55A H55B 111.4 . .
H55A C55A H55B 109.2 . .
C52B O1B C55B 107.0 . .
O1B C52B C53B 110.0 . .
O1B C52B H52C 109.7 . .
C53B C52B H52C 109.7 . .
O1B C52B H52D 109.7 . .
C53B C52B H52D 109.7 . .
H52C C52B H52D 108.2 . .
C52B C53B C54B 102.7 . .
C52B C53B H53C 111.2 . .
C54B C53B H53C 111.2 . .
C52B C53B H53D 111.2 . .
C54B C53B H53D 111.2 . .
H53C C53B H53D 109.1 . .
C53B C54B C55B 108.1 . .
C53B C54B H54C 110.1 . .
C55B C54B H54C 110.1 . .
C53B C54B H54D 110.1 . .
C55B C54B H54D 110.1 . .
H54C C54B H54D 108.4 . .
O1B C55B C54B 100.5 . .
O1B C55B H55C 111.7 . .
C54B C55B H55C 111.7 . .
O1B C55B H55D 111.7 . .
C54B C55B H55D 111.7 . .
H55C C55B H55D 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N3 2.097(4) .
Zr1 C21A 2.241(8) .
Zr1 N1 2.308(4) .
Zr1 C21B 2.326(16) .
Zr1 N4 2.353(4) .
Zr1 N2 2.384(4) .
Zr1 Zr2 3.2046(7) .
Zr1 H1 1.90(5) .
Zr1 H2 2.06(5) .
Zr2 N5 2.073(4) .
Zr2 N7 2.092(5) .
Zr2 N1 2.271(4) .
Zr2 N6 2.428(4) .
Zr2 N8 2.437(4) .
Zr2 H1 2.10(5) .
Zr2 H2 2.05(5) .
Si1 C21B 1.692(16) .
Si1 C23A 1.856(11) .
Si1 C24 1.867(7) .
Si1 C22A 1.870(12) .
Si1 C21A 1.933(8) .
Si1 C22B 1.95(3) .
Si1 C23B 1.96(3) .
N1 C8 1.461(6) .
N1 C1 1.473(6) .
N2 C3 1.490(6) .
N2 C2 1.501(6) .
N2 C9 1.513(6) .
N3 C5 1.454(6) .
N3 C4 1.456(6) .
N4 C10 1.489(7) .
N4 C7 1.497(8) .
N4 C6 1.497(7) .
N5 C11 1.459(7) .
N5 C18 1.470(7) .
N6 C19 1.469(7) .
N6 C12 1.478(7) .
N6 C13 1.486(8) .
N7 C14 1.437(7) .
N7 C15 1.459(8) .
N8 C16 1.477(7) .
N8 C17 1.479(7) .
N8 C20 1.485(7) .
C1 C2 1.506(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.500(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.506(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.523(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.509(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.476(9) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.498(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.497(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Cl1 C27 1.749(5) .
Cl2 C29 1.750(5) .
Cl3 C33 1.751(4) .
Cl4 C35 1.751(4) .
Cl5 C39 1.741(5) .
Cl6 C41 1.754(5) .
Cl7 C45 1.752(5) .
Cl8 C47 1.750(5) .
B1 C31 1.631(7) .
B1 C37 1.637(7) .
B1 C43 1.647(7) .
B1 C25 1.648(7) .
C25 C30 1.400(7) .
C25 C26 1.400(7) .
C26 C27 1.369(6) .
C26 H26 0.9500 .
C27 C28 1.382(7) .
C28 C29 1.361(7) .
C28 H28 0.9500 .
C29 C30 1.396(6) .
C30 H30 0.9500 .
C31 C36 1.395(6) .
C31 C32 1.404(6) .
C32 C33 1.382(6) .
C32 H32 0.9500 .
C33 C34 1.376(6) .
C34 C35 1.374(6) .
C34 H34 0.9500 .
C35 C36 1.387(6) .
C36 H36 0.9500 .
C37 C38 1.385(7) .
C37 C42 1.396(7) .
C38 C39 1.385(7) .
C38 H38 0.9500 .
C39 C40 1.386(7) .
C40 C41 1.365(7) .
C40 H40 0.9500 .
C41 C42 1.378(7) .
C42 H42 0.9500 .
C43 C48 1.393(6) .
C43 C44 1.399(6) .
C44 C45 1.369(7) .
C44 H44 0.9500 .
C45 C46 1.376(6) .
C46 C47 1.383(7) .
C46 H46 0.9500 .
C47 C48 1.382(7) .
C48 H48 0.9500 .
C49A C51A 1.479(14) 3_575
C49A C50A 1.525(15) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C50A C51A 1.517(14) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C51A C49A 1.479(14) 3_575
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C49B C51B 1.537(18) 3_575
C49B C50B 1.569(19) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50B C51B 1.490(18) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B C49B 1.537(18) 3_575
C51B H51C 0.9900 .
C51B H51D 0.9900 .
O1A C52A 1.4683 .
O1A C55A 1.5107 .
C52A C53A 1.5458 .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A C54A 1.4985 .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A C55A 1.5569 .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
O1B C52B 1.5018 .
O1B C55B 1.5237 .
C52B C53B 1.5075 .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B C54B 1.5434 .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B C55B 1.5524 .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Zr1 Zr2 N5 86.8(2) . .
C21A Zr1 Zr2 N5 -100.8(3) . .
N1 Zr1 Zr2 N5 102.24(19) . .
C21B Zr1 Zr2 N5 -78.6(6) . .
N4 Zr1 Zr2 N5 161.83(18) . .
N2 Zr1 Zr2 N5 27.21(17) . .
N3 Zr1 Zr2 N7 -119.9(3) . .
C21A Zr1 Zr2 N7 52.5(3) . .
N1 Zr1 Zr2 N7 -104.4(2) . .
C21B Zr1 Zr2 N7 74.7(6) . .
N4 Zr1 Zr2 N7 -44.8(2) . .
N2 Zr1 Zr2 N7 -179.4(2) . .
N3 Zr1 Zr2 N1 -15.5(2) . .
C21A Zr1 Zr2 N1 156.9(3) . .
C21B Zr1 Zr2 N1 179.1(6) . .
N4 Zr1 Zr2 N1 59.59(17) . .
N2 Zr1 Zr2 N1 -75.04(16) . .
N3 Zr1 Zr2 N6 165.1(2) . .
C21A Zr1 Zr2 N6 -22.5(3) . .
N1 Zr1 Zr2 N6 -179.45(18) . .
C21B Zr1 Zr2 N6 -0.3(6) . .
N4 Zr1 Zr2 N6 -119.86(16) . .
N2 Zr1 Zr2 N6 105.52(16) . .
N3 Zr1 Zr2 N8 -4.7(3) . .
C21A Zr1 Zr2 N8 167.6(3) . .
N1 Zr1 Zr2 N8 10.7(2) . .
C21B Zr1 Zr2 N8 -170.2(6) . .
N4 Zr1 Zr2 N8 70.32(19) . .
N2 Zr1 Zr2 N8 -64.31(18) . .
N5 Zr2 N1 C8 147.5(3) . .
N7 Zr2 N1 C8 6.7(4) . .
N6 Zr2 N1 C8 -111.3(4) . .
N8 Zr2 N1 C8 75.6(3) . .
Zr1 Zr2 N1 C8 -112.2(4) . .
N5 Zr2 N1 C1 6.6(4) . .
N7 Zr2 N1 C1 -134.2(4) . .
N6 Zr2 N1 C1 107.8(4) . .
N8 Zr2 N1 C1 -65.3(4) . .
Zr1 Zr2 N1 C1 106.9(4) . .
N5 Zr2 N1 Zr1 -100.31(17) . .
N7 Zr2 N1 Zr1 118.91(18) . .
N6 Zr2 N1 Zr1 0.9(3) . .
N8 Zr2 N1 Zr1 -172.17(15) . .
N3 Zr1 N1 C8 -80.5(3) . .
C21A Zr1 N1 C8 58.5(7) . .
C21B Zr1 N1 C8 106.7(17) . .
N4 Zr1 N1 C8 -9.8(3) . .
N2 Zr1 N1 C8 -151.6(3) . .
Zr2 Zr1 N1 C8 109.2(3) . .
N3 Zr1 N1 C1 42.2(3) . .
C21A Zr1 N1 C1 -178.8(6) . .
C21B Zr1 N1 C1 -130.6(16) . .
N4 Zr1 N1 C1 113.0(3) . .
N2 Zr1 N1 C1 -28.9(3) . .
Zr2 Zr1 N1 C1 -128.1(3) . .
N3 Zr1 N1 Zr2 170.29(14) . .
C21A Zr1 N1 Zr2 -50.7(6) . .
C21B Zr1 N1 Zr2 -2.5(17) . .
N4 Zr1 N1 Zr2 -118.96(15) . .
N2 Zr1 N1 Zr2 99.22(14) . .
N3 Zr1 N2 C3 22.8(3) . .
C21A Zr1 N2 C3 -72.4(4) . .
N1 Zr1 N2 C3 124.0(3) . .
C21B Zr1 N2 C3 -74.6(5) . .
N4 Zr1 N2 C3 67.0(4) . .
Zr2 Zr1 N2 C3 168.4(3) . .
N3 Zr1 N2 C2 -98.3(3) . .
C21A Zr1 N2 C2 166.5(4) . .
N1 Zr1 N2 C2 2.8(3) . .
C21B Zr1 N2 C2 164.2(5) . .
N4 Zr1 N2 C2 -54.2(4) . .
Zr2 Zr1 N2 C2 47.2(3) . .
N3 Zr1 N2 C9 141.9(4) . .
C21A Zr1 N2 C9 46.7(4) . .
N1 Zr1 N2 C9 -117.0(3) . .
C21B Zr1 N2 C9 44.4(5) . .
N4 Zr1 N2 C9 -174.0(3) . .
Zr2 Zr1 N2 C9 -72.6(3) . .
C21A Zr1 N3 C5 -73.4(5) . .
N1 Zr1 N3 C5 88.6(4) . .
C21B Zr1 N3 C5 -93.7(7) . .
N4 Zr1 N3 C5 15.1(4) . .
N2 Zr1 N3 C5 163.7(4) . .
Zr2 Zr1 N3 C5 99.5(4) . .
C21A Zr1 N3 C4 120.9(5) . .
N1 Zr1 N3 C4 -77.2(4) . .
C21B Zr1 N3 C4 100.5(7) . .
N4 Zr1 N3 C4 -150.6(4) . .
N2 Zr1 N3 C4 -2.0(4) . .
Zr2 Zr1 N3 C4 -66.2(5) . .
N3 Zr1 N4 C10 -153.8(5) . .
C21A Zr1 N4 C10 -50.2(5) . .
N1 Zr1 N4 C10 104.5(5) . .
C21B Zr1 N4 C10 -58.0(6) . .
N2 Zr1 N4 C10 162.1(4) . .
Zr2 Zr1 N4 C10 65.5(5) . .
N3 Zr1 N4 C7 83.2(4) . .
C21A Zr1 N4 C7 -173.2(4) . .
N1 Zr1 N4 C7 -18.5(3) . .
C21B Zr1 N4 C7 179.0(5) . .
N2 Zr1 N4 C7 39.1(4) . .
Zr2 Zr1 N4 C7 -57.4(3) . .
N3 Zr1 N4 C6 -33.2(3) . .
C21A Zr1 N4 C6 70.4(4) . .
N1 Zr1 N4 C6 -134.9(3) . .
C21B Zr1 N4 C6 62.6(6) . .
N2 Zr1 N4 C6 -77.3(4) . .
Zr2 Zr1 N4 C6 -173.9(3) . .
N7 Zr2 N5 C11 -79.0(4) . .
N1 Zr2 N5 C11 132.5(4) . .
N6 Zr2 N5 C11 -11.5(4) . .
N8 Zr2 N5 C11 -147.8(4) . .
Zr1 Zr2 N5 C11 81.4(4) . .
N7 Zr2 N5 C18 69.2(4) . .
N1 Zr2 N5 C18 -79.4(4) . .
N6 Zr2 N5 C18 136.7(4) . .
N8 Zr2 N5 C18 0.4(4) . .
Zr1 Zr2 N5 C18 -130.4(4) . .
N5 Zr2 N6 C19 102.5(5) . .
N7 Zr2 N6 C19 -144.6(5) . .
N1 Zr2 N6 C19 -11.2(6) . .
N8 Zr2 N6 C19 160.0(4) . .
Zr1 Zr2 N6 C19 -10.6(5) . .
N5 Zr2 N6 C12 -18.3(4) . .
N7 Zr2 N6 C12 94.6(4) . .
N1 Zr2 N6 C12 -132.0(4) . .
N8 Zr2 N6 C12 39.3(5) . .
Zr1 Zr2 N6 C12 -131.3(4) . .
N5 Zr2 N6 C13 -136.7(4) . .
N7 Zr2 N6 C13 -23.8(4) . .
N1 Zr2 N6 C13 109.5(4) . .
N8 Zr2 N6 C13 -79.2(4) . .
Zr1 Zr2 N6 C13 110.2(3) . .
N5 Zr2 N7 C14 72.7(5) . .
N1 Zr2 N7 C14 -144.1(4) . .
N6 Zr2 N7 C14 3.5(5) . .
N8 Zr2 N7 C14 141.2(5) . .
Zr1 Zr2 N7 C14 -82.0(5) . .
N5 Zr2 N7 C15 -79.3(5) . .
N1 Zr2 N7 C15 63.9(5) . .
N6 Zr2 N7 C15 -148.5(5) . .
N8 Zr2 N7 C15 -10.8(4) . .
Zr1 Zr2 N7 C15 126.0(4) . .
N5 Zr2 N8 C16 94.7(4) . .
N7 Zr2 N8 C16 -18.1(4) . .
N1 Zr2 N8 C16 -148.4(4) . .
N6 Zr2 N8 C16 36.6(4) . .
Zr1 Zr2 N8 C16 -156.1(3) . .
N5 Zr2 N8 C17 -23.9(3) . .
N7 Zr2 N8 C17 -136.6(4) . .
N1 Zr2 N8 C17 93.0(3) . .
N6 Zr2 N8 C17 -81.9(4) . .
Zr1 Zr2 N8 C17 85.3(4) . .
N5 Zr2 N8 C20 -144.3(5) . .
N7 Zr2 N8 C20 102.9(5) . .
N1 Zr2 N8 C20 -27.4(4) . .
N6 Zr2 N8 C20 157.7(4) . .
Zr1 Zr2 N8 C20 -35.1(5) . .
C8 N1 C1 C2 174.5(4) . .
Zr2 N1 C1 C2 -46.3(6) . .
Zr1 N1 C1 C2 53.2(4) . .
C3 N2 C2 C1 -92.7(5) . .
C9 N2 C2 C1 149.0(4) . .
Zr1 N2 C2 C1 24.6(5) . .
N1 C1 C2 N2 -55.5(6) . .
C2 N2 C3 C4 75.7(5) . .
C9 N2 C3 C4 -165.4(4) . .
Zr1 N2 C3 C4 -41.2(5) . .
C5 N3 C4 C3 173.7(5) . .
Zr1 N3 C4 C3 -19.2(6) . .
N2 C3 C4 N3 39.9(6) . .
C4 N3 C5 C6 174.4(5) . .
Zr1 N3 C5 C6 7.0(7) . .
C10 N4 C6 C5 174.3(5) . .
C7 N4 C6 C5 -66.2(6) . .
Zr1 N4 C6 C5 48.4(5) . .
N3 C5 C6 N4 -38.3(7) . .
C10 N4 C7 C8 -83.3(6) . .
C6 N4 C7 C8 157.6(5) . .
Zr1 N4 C7 C8 44.3(5) . .
C1 N1 C8 C7 -80.4(6) . .
Zr2 N1 C8 C7 132.9(4) . .
Zr1 N1 C8 C7 36.8(5) . .
N4 C7 C8 N1 -56.1(6) . .
C18 N5 C11 C12 -111.0(6) . .
Zr2 N5 C11 C12 39.6(6) . .
C19 N6 C12 C11 -84.3(6) . .
C13 N6 C12 C11 156.1(5) . .
Zr2 N6 C12 C11 43.8(6) . .
N5 C11 C12 N6 -56.2(7) . .
C19 N6 C13 C14 170.6(5) . .
C12 N6 C13 C14 -69.6(7) . .
Zr2 N6 C13 C14 42.3(6) . .
C15 N7 C14 C13 172.0(6) . .
Zr2 N7 C14 C13 18.5(8) . .
N6 C13 C14 N7 -41.8(8) . .
C14 N7 C15 C16 -116.7(6) . .
Zr2 N7 C15 C16 38.1(7) . .
C17 N8 C16 C15 155.6(5) . .
C20 N8 C16 C15 -86.5(6) . .
Zr2 N8 C16 C15 43.3(6) . .
N7 C15 C16 N8 -54.6(7) . .
C16 N8 C17 C18 -68.4(6) . .
C20 N8 C17 C18 173.5(5) . .
Zr2 N8 C17 C18 44.0(5) . .
C11 N5 C18 C17 173.1(5) . .
Zr2 N5 C18 C17 23.7(6) . .
N8 C17 C18 N5 -46.4(7) . .
C21B Si1 C21A Zr1 -59.5(15) . .
C23A Si1 C21A Zr1 165.7(6) . .
C24 Si1 C21A Zr1 41.9(7) . .
C22A Si1 C21A Zr1 -78.0(7) . .
C22B Si1 C21A Zr1 -98.1(16) . .
C23B Si1 C21A Zr1 143.6(11) . .
N3 Zr1 C21A Si1 -36.3(6) . .
N1 Zr1 C21A Si1 -174.2(2) . .
C21B Zr1 C21A Si1 48.9(13) . .
N4 Zr1 C21A Si1 -109.6(5) . .
N2 Zr1 C21A Si1 42.6(7) . .
Zr2 Zr1 C21A Si1 148.6(4) . .
C23A Si1 C21B Zr1 126.7(13) . .
C24 Si1 C21B Zr1 -17.3(18) . .
C22A Si1 C21B Zr1 -125.7(15) . .
C21A Si1 C21B Zr1 72.2(17) . .
C22B Si1 C21B Zr1 -135.2(16) . .
C23B Si1 C21B Zr1 98.9(19) . .
N3 Zr1 C21B Si1 18.6(16) . .
C21A Zr1 C21B Si1 -80.7(19) . .
N1 Zr1 C21B Si1 -168.6(4) . .
N4 Zr1 C21B Si1 -57.5(16) . .
N2 Zr1 C21B Si1 94.0(15) . .
Zr2 Zr1 C21B Si1 -170.6(12) . .
C31 B1 C25 C30 -35.7(6) . .
C37 B1 C25 C30 87.3(5) . .
C43 B1 C25 C30 -154.0(4) . .
C31 B1 C25 C26 154.2(4) . .
C37 B1 C25 C26 -82.8(5) . .
C43 B1 C25 C26 35.9(6) . .
C30 C25 C26 C27 -0.8(7) . .
B1 C25 C26 C27 169.7(4) . .
C25 C26 C27 C28 1.6(7) . .
C25 C26 C27 Cl1 -176.9(3) . .
C26 C27 C28 C29 -1.5(7) . .
Cl1 C27 C28 C29 177.0(4) . .
C27 C28 C29 C30 0.7(7) . .
C27 C28 C29 Cl2 -178.3(4) . .
C28 C29 C30 C25 0.1(7) . .
Cl2 C29 C30 C25 179.1(4) . .
C26 C25 C30 C29 0.0(6) . .
B1 C25 C30 C29 -170.7(4) . .
C37 B1 C31 C36 34.1(6) . .
C43 B1 C31 C36 -86.7(5) . .
C25 B1 C31 C36 149.6(4) . .
C37 B1 C31 C32 -151.1(4) . .
C43 B1 C31 C32 88.1(5) . .
C25 B1 C31 C32 -35.6(6) . .
C36 C31 C32 C33 -0.1(6) . .
B1 C31 C32 C33 -175.1(4) . .
C31 C32 C33 C34 -0.5(7) . .
C31 C32 C33 Cl3 -179.7(3) . .
C32 C33 C34 C35 0.4(7) . .
Cl3 C33 C34 C35 179.6(4) . .
C33 C34 C35 C36 0.3(7) . .
C33 C34 C35 Cl4 -178.7(4) . .
C34 C35 C36 C31 -0.8(7) . .
Cl4 C35 C36 C31 178.2(3) . .
C32 C31 C36 C35 0.7(7) . .
B1 C31 C36 C35 175.7(4) . .
C31 B1 C37 C38 29.5(6) . .
C43 B1 C37 C38 147.0(4) . .
C25 B1 C37 C38 -92.0(5) . .
C31 B1 C37 C42 -157.2(4) . .
C43 B1 C37 C42 -39.7(6) . .
C25 B1 C37 C42 81.4(5) . .
C42 C37 C38 C39 1.5(7) . .
B1 C37 C38 C39 175.1(4) . .
C37 C38 C39 C40 -1.2(7) . .
C37 C38 C39 Cl5 -179.3(3) . .
C38 C39 C40 C41 0.0(7) . .
Cl5 C39 C40 C41 178.1(4) . .
C39 C40 C41 C42 0.9(7) . .
C39 C40 C41 Cl6 -179.4(4) . .
C40 C41 C42 C37 -0.6(7) . .
Cl6 C41 C42 C37 179.7(4) . .
C38 C37 C42 C41 -0.6(7) . .
B1 C37 C42 C41 -174.4(4) . .
C31 B1 C43 C48 87.9(5) . .
C37 B1 C43 C48 -35.7(6) . .
C25 B1 C43 C48 -149.4(4) . .
C31 B1 C43 C44 -85.0(5) . .
C37 B1 C43 C44 151.4(4) . .
C25 B1 C43 C44 37.7(6) . .
C48 C43 C44 C45 1.3(6) . .
B1 C43 C44 C45 174.5(4) . .
C43 C44 C45 C46 -0.6(7) . .
C43 C44 C45 Cl7 178.6(3) . .
C44 C45 C46 C47 -0.4(7) . .
Cl7 C45 C46 C47 -179.7(3) . .
C45 C46 C47 C48 0.7(7) . .
C45 C46 C47 Cl8 -178.9(3) . .
C46 C47 C48 C43 0.0(7) . .
Cl8 C47 C48 C43 179.7(3) . .
C44 C43 C48 C47 -1.0(7) . .
B1 C43 C48 C47 -174.3(4) . .
C51A C49A C50A C51A 53(2) 3_575 .
C49A C50A C51A C49A -55(2) . 3_575
C51B C49B C50B C51B -51(4) 3_575 .
C49B C50B C51B C49B 51(4) . 3_575
C55A O1A C52A C53A -2.3 . .
O1A C52A C53A C54A 30.9 . .
C52A C53A C54A C55A -45.7 . .
C52A O1A C55A C54A -25.8 . .
C53A C54A C55A O1A 43.6 . .
C55B O1B C52B C53B 18.4 . .
O1B C52B C53B C54B 3.1 . .
C52B C53B C54B C55B -23.3 . .
C52B O1B C55B C54B -31.1 . .
C53B C54B C55B O1B 33.8 . .
